2-{2-[(2R)-3-(benzylsulfanyl)-2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]acetamido}acetic acid

• ChemBase编号: 215235
• 分子式: C27H29N3O8S
• 平均质量: 555.59946
• 单一同位素质量: 555.1675359
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)CSCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C27H29N3O8S/c1-16-19-9-8-18(37-2)10-22(19)38-27(36)20(16)11-23(31)30-21(15-39-14-17-6-4-3-5-7-17)26(35)29-12-24(32)28-13-25(33)34/h3-10,21H,11-15H2,1-2H3,(H,28,32)(H,29,35)(H,30,31)(H,33,34)/t21-/m0/s1
• InChIKey: XKPUEEAIMDQCPI-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2R)-3-(benzylsulfanyl)-2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]acetamido}acetic acid
• IUPAC传统名: {2-[(2R)-3-(benzylsulfanyl)-2-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]propanamido]acetamido}acetic acid

登记号

• PubChem SID: 164271145
• PubChem CID: 16405853

理论计算性质

• Log P: 0.7541312
• 摩尔折射率: 142.8608 cm^3
• 极化性: 55.37134 Å^3
• 极化表面积: 160.13 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false
• Acid pKa: 3.6274562
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.1147339
• LogD (pH = 7.4): -2.5791428

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds